element(s): ['O', 'V'] AFLOW prototype label: AB8_tP18_136_a_2fi Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0337', '0.33233337', '0.15563843', '0.38081249', '0.62755526', '0.11243537'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.15563843 0.15563843 0. ] [0.38081249 0.38081249 0. ] [0.62755526 0.11243537 0. ]] spacegroup = 136 cell = [[9.0337, 0, 0], [0, 9.0337, 0], [0, 0, 3.0022]] ========================================= Step Time Energy fmax BFGS: 0 09:31:52 -221.822458 93.1545 BFGS: 1 09:31:52 -253.789679 84.9311 BFGS: 2 09:31:52 -269.942480 78.7175 BFGS: 3 09:31:52 -282.030119 73.2379 BFGS: 4 09:31:52 -294.435998 68.1642 BFGS: 5 09:31:52 -306.871943 63.2087 BFGS: 6 09:31:52 -316.962526 58.8153 BFGS: 7 09:31:52 -326.172597 54.7291 BFGS: 8 09:31:52 -334.471861 50.9488 BFGS: 9 09:31:52 -342.016635 47.4056 BFGS: 10 09:31:52 -348.878034 44.0987 BFGS: 11 09:31:52 -355.119247 41.0056 BFGS: 12 09:31:52 -360.808956 38.1026 BFGS: 13 09:31:52 -365.993265 35.3711 BFGS: 14 09:31:52 -370.719418 32.8018 BFGS: 15 09:31:52 -375.025584 30.3853 BFGS: 16 09:31:52 -378.947245 28.1036 BFGS: 17 09:31:52 -382.516359 25.9494 BFGS: 18 09:31:52 -385.761840 23.9241 BFGS: 19 09:31:52 -388.707058 22.0041 BFGS: 20 09:31:52 -391.377249 20.1843 BFGS: 21 09:31:52 -393.793777 18.4570 BFGS: 22 09:31:52 -395.974124 16.8247 BFGS: 23 09:31:52 -397.935702 15.2761 BFGS: 24 09:31:52 -399.691325 13.7995 BFGS: 25 09:31:52 -401.259042 12.4021 BFGS: 26 09:31:52 -402.650718 11.0737 BFGS: 27 09:31:52 -403.877001 9.8110 BFGS: 28 09:31:52 -404.947845 8.6064 BFGS: 29 09:31:52 -405.875240 7.4601 BFGS: 30 09:31:52 -406.667967 6.3726 BFGS: 31 09:31:52 -407.333188 5.3304 BFGS: 32 09:31:52 -407.880047 4.3444 BFGS: 33 09:31:52 -408.314766 3.4000 BFGS: 34 09:31:52 -408.644514 2.5017 BFGS: 35 09:31:52 -408.875442 1.6480 BFGS: 36 09:31:52 -409.014304 0.8496 BFGS: 37 09:31:52 -409.067873 0.1732 BFGS: 38 09:31:53 -409.069576 0.2315 BFGS: 39 09:31:53 -409.070289 0.2207 BFGS: 40 09:31:53 -409.071820 0.1286 BFGS: 41 09:31:53 -409.072359 0.1161 BFGS: 42 09:31:53 -409.072530 0.0722 BFGS: 43 09:31:53 -409.072573 0.0362 BFGS: 44 09:31:53 -409.072600 0.0168 BFGS: 45 09:31:53 -409.072608 0.0092 BFGS: 46 09:31:53 -409.072611 0.0071 BFGS: 47 09:31:53 -409.072611 0.0031 BFGS: 48 09:31:53 -409.072611 0.0006 BFGS: 49 09:31:53 -409.072611 0.0002 BFGS: 50 09:31:53 -409.072611 0.0000 BFGS: 51 09:31:53 -409.072611 0.0000 BFGS: 52 09:31:53 -409.072611 0.0000 BFGS: 53 09:31:53 -409.072611 0.0000 BFGS: 54 09:31:53 -409.072611 0.0000 BFGS: 55 09:31:53 -409.072611 0.0000 BFGS: 56 09:31:53 -409.072611 0.0000 BFGS: 57 09:31:53 -409.072611 0.0000 Minimization converged after 57 steps. Maximum force component: 5.725625723601505e-09 eV/Angstrom Maximum stress component: 8.166621501290663e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.15190774 0.15190774 0. ] [0.84809226 0.84809226 0. ] [0.34809226 0.65190774 0.5 ] [0.65190774 0.34809226 0.5 ] [0.39537233 0.39537233 0. ] [0.60462767 0.60462767 0. ] [0.10462767 0.89537233 0.5 ] [0.89537233 0.10462767 0.5 ] [0.64883449 0.09451578 0. ] [0.35116551 0.90548422 0. ] [0.40548422 0.14883449 0.5 ] [0.59451578 0.85116551 0.5 ] [0.85116551 0.59451578 0.5 ] [0.14883449 0.40548422 0.5 ] [0.09451578 0.64883449 0. ] [0.90548422 0.35116551 0. ]] cellpar = Cell([[9.97140828017891, -1.0595552859017842e-34, -1.5444857227958197e-32], [-1.99402070369168e-34, 9.971408280178911, 5.326294372622094e-17], [-8.798919749053868e-32, 1.8567130589451812e-17, 3.069027463071555]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.36465281e-10 -2.36465281e-10 -1.26309510e-27] [ 2.36465281e-10 2.36465281e-10 1.26309510e-27] [ 2.36465281e-10 -2.36465281e-10 -1.26309510e-27] [-2.36465281e-10 2.36465281e-10 1.26339773e-27] [ 4.51182830e-09 4.51182830e-09 2.41002324e-26] [-4.51182830e-09 -4.51182830e-09 -2.41002324e-26] [-4.51182830e-09 4.51182830e-09 2.41002324e-26] [ 4.51182830e-09 -4.51182830e-09 -2.41002324e-26] [-5.72562572e-09 -6.03529805e-10 -3.22379479e-27] [ 5.72562572e-09 6.03529805e-10 3.22379479e-27] [ 6.03529805e-10 -5.72562572e-09 -3.05838125e-26] [-6.03529805e-10 5.72562572e-09 3.05838125e-26] [ 5.72562572e-09 -6.03529805e-10 -3.22379479e-27] [-5.72562572e-09 6.03529805e-10 3.22379479e-27] [-6.03529805e-10 -5.72562572e-09 -3.05838125e-26] [ 6.03529805e-10 5.72562572e-09 3.05838125e-26]] stress = [-8.16662150e-11 -8.16662150e-11 -6.32515991e-11 3.15230212e-26 -2.16958883e-42 1.48279589e-58] energy per atom = -22.726256187939107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0